N-(1H-indol-4-ylmethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 475639
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H23N3O3/c1-24-10-9-21-12-14(5-6-17(21)22)18(23)20-11-13-3-2-4-16-15(13)7-8-19-16/h2-4,7-8,14,19H,5-6,9-12H2,1H3,(H,20,23)
• InChIKey: UJRKMXMGFKMSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.562246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66028035
• LogD (pH = 7.4): 0.66028047
• Log P: 0.66028047
• 摩尔折射率: 91.303 cm^3
• 极化性: 36.319557 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.35
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5